Alternatives and similar repositories for Intro-to-Machine-Learning-in-Chemistry

Users that are interested in Intro-to-Machine-Learning-in-Chemistry are comparing it to the libraries listed below

• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated last month
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆212Updated 2 weeks ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆115Updated last month
• Isra3l / ligpargen
  ☆78Updated last year
• paulrobustelli / CHEM101.6
  ☆126Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆203Updated 2 weeks ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆68Updated 2 months ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆178Updated last week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆125Updated last month
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 3 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆96Updated last month
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆128Updated 3 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated last month
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆85Updated last week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆43Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆92Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆110Updated 2 months ago
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆176Updated last year
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆41Updated 6 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆129Updated this week
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 6 months ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year